(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid

C15H20BrNO4 — CID 61137171

IUPAC(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
SMILESCOc1ccc(CCC(=O)N[C@H](C(=O)O)C(C)C)cc1Br
InChIInChI=1S/C15H20BrNO4/c1-9(2)14(15(19)20)17-13(18)7-5-10-4-6-12(21-3)11(16)8-10/h4,6,8-9,14H,5,7H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyZRCMGZQXHZHGBD-AWEZNQCLSA-N
MW358.23 g/mol
LogP2.62
Rot. Bonds7

About (2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid

(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid (PubChem CID 61137171) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is (2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
PubChem CID61137171
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
SMILESCOc1ccc(CCC(=O)N[C@H](C(=O)O)C(C)C)cc1Br
InChIInChI=1S/C15H20BrNO4/c1-9(2)14(15(19)20)17-13(18)7-5-10-4-6-12(21-3)11(16)8-10/h4,6,8-9,14H,5,7H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyZRCMGZQXHZHGBD-AWEZNQCLSA-N
XLogP2.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 119188562
3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 65315523
2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 119348409
3-(3-bromo-4-methoxyphenyl)-N-methoxypropanamide
CID 38013362
2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid
CID 65219208
(2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107834076
(2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79010917
2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 43241906
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]benzohydrazide
CID 35556165
3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide
CID 103861986
2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105353488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid (CID 61137171) is (2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid is COc1ccc(CCC(=O)N[C@H](C(=O)O)C(C)C)cc1Br.
What is the InChIKey of (2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid?
The InChIKey is ZRCMGZQXHZHGBD-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-9(2)14(15(19)20)17-13(18)7-5-10-4-6-12(21-3)11(16)8-10/h4,6,8-9,14H,5,7H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid?
(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid has a molecular weight of 358.23 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 61137171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).